Crystal structure of E.Coli DsbA in complex with compound 17

Summary for 4WEY

Related1FVK 4WF4 4WF5 4WET
DescriptorThiol:disulfide interchange protein, 1,2-ETHANEDIOL, N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine, ... (4 entities in total)
Functional Keywordsdisulfide oxidoreductase, redox protein, dsba, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
Biological sourceEscherichia coli BL21(DE3)
Total number of polymer chains2
Total molecular weight42746.45
Primary citation
Adams, L.A.,Sharma, P.,Mohanty, B.,Ilyichova, O.V.,Mulcair, M.D.,Williams, M.L.,Gleeson, E.C.,Totsika, M.,Doak, B.C.,Caria, S.,Rimmer, K.,Horne, J.,Shouldice, S.R.,Vazirani, M.,Headey, S.J.,Plumb, B.R.,Martin, J.L.,Heras, B.,Simpson, J.S.,Scanlon, M.J.
Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Angew.Chem.Int.Ed.Engl., 54:2179-2184, 2015
PubMed: 25556635 (PDB entries with the same primary citation)
DOI: 10.1002/anie.201410341
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.202201.0%3.2%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution